methyl 2-(5-propan-2-yl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate

C18H20N2O4 — CID 136557671

IUPACmethyl 2-(5-propan-2-yl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate
SMILESCOC(=O)c1cccc2c1CCN(C(=O)c1cnoc1C(C)C)C2
InChIInChI=1S/C18H20N2O4/c1-11(2)16-15(9-19-24-16)17(21)20-8-7-13-12(10-20)5-4-6-14(13)18(22)23-3/h4-6,9,11H,7-8,10H2,1-3H3
InChIKeyRJFHRCAQOJTIAI-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.78
Rot. Bonds3

About methyl 2-(5-propan-2-yl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate

methyl 2-(5-propan-2-yl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate (PubChem CID 136557671) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is methyl 2-(5-propan-2-yl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(5-propan-2-yl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate
PubChem CID136557671
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Namemethyl 2-(5-propan-2-yl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate
SMILESCOC(=O)c1cccc2c1CCN(C(=O)c1cnoc1C(C)C)C2
InChIInChI=1S/C18H20N2O4/c1-11(2)16-15(9-19-24-16)17(21)20-8-7-13-12(10-20)5-4-6-14(13)18(22)23-3/h4-6,9,11H,7-8,10H2,1-3H3
InChIKeyRJFHRCAQOJTIAI-UHFFFAOYSA-N
XLogP2.78
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-propan-2-yl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate?
The IUPAC name of methyl 2-(5-propan-2-yl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate (CID 136557671) is methyl 2-(5-propan-2-yl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate.
What is the SMILES notation for methyl 2-(5-propan-2-yl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate?
The canonical SMILES for methyl 2-(5-propan-2-yl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate is COC(=O)c1cccc2c1CCN(C(=O)c1cnoc1C(C)C)C2.
What is the InChIKey of methyl 2-(5-propan-2-yl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate?
The InChIKey is RJFHRCAQOJTIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-11(2)16-15(9-19-24-16)17(21)20-8-7-13-12(10-20)5-4-6-14(13)18(22)23-3/h4-6,9,11H,7-8,10H2,1-3H3.
What are the key properties of methyl 2-(5-propan-2-yl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate?
methyl 2-(5-propan-2-yl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate has a molecular weight of 328.37 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-propan-2-yl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate is sourced from PubChem (CID 136557671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).